12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene

C59H36N4O — CID 134428446

IUPAC12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cccc(-n3c5ccccc5c5ccccc53)c2c2c(-n3c5ccccc5c5ccccc53)cccc2c2cccnc42)cc1
InChIInChI=1S/C59H36N4O/c1-2-17-37(18-3-1)61-51-30-12-13-33-55(51)64-56-36-46-45(35-54(56)61)43-24-15-32-53(63-49-28-10-6-21-40(49)41-22-7-11-29-50(41)63)58(43)57-42(44-25-16-34-60-59(44)46)23-14-31-52(57)62-47-26-8-4-19-38(47)39-20-5-9-27-48(39)62/h1-36H/b44-42-,45-43-,58-57-,59-46+
InChIKeyDBRUAKYARQKYJC-MGSHKPEXSA-N
MW816.96 g/mol
LogP15.70
Rot. Bonds3

About 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene

12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene (PubChem CID 134428446) has the molecular formula C59H36N4O and a molecular weight of 816.96 g/mol. Its IUPAC name is 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene.

Molecular Properties

Compound Name12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene
PubChem CID134428446
Molecular FormulaC59H36N4O
Molecular Weight816.96 g/mol
Exact Mass816.29
IUPAC Name12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene
SMILESc1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cccc(-n3c5ccccc5c5ccccc53)c2c2c(-n3c5ccccc5c5ccccc53)cccc2c2cccnc42)cc1
InChIInChI=1S/C59H36N4O/c1-2-17-37(18-3-1)61-51-30-12-13-33-55(51)64-56-36-46-45(35-54(56)61)43-24-15-32-53(63-49-28-10-6-21-40(49)41-22-7-11-29-50(41)63)58(43)57-42(44-25-16-34-60-59(44)46)23-14-31-52(57)62-47-26-8-4-19-38(47)39-20-5-9-27-48(39)62/h1-36H/b44-42-,45-43-,58-57-,59-46+
InChIKeyDBRUAKYARQKYJC-MGSHKPEXSA-N
XLogP15.70
TPSA40.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.96
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene?
The IUPAC name of 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene (CID 134428446) is 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene.
What is the SMILES notation for 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene?
The canonical SMILES for 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene is c1ccc(-n2c3ccccc3oc3cc4c(cc32)c2cccc(-n3c5ccccc5c5ccccc53)c2c2c(-n3c5ccccc5c5ccccc53)cccc2c2cccnc42)cc1.
What is the InChIKey of 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene?
The InChIKey is DBRUAKYARQKYJC-MGSHKPEXSA-N. The full InChI is InChI=1S/C59H36N4O/c1-2-17-37(18-3-1)61-51-30-12-13-33-55(51)64-56-36-46-45(35-54(56)61)43-24-15-32-53(63-49-28-10-6-21-40(49)41-22-7-11-29-50(41)63)58(43)57-42(44-25-16-34-60-59(44)46)23-14-31-52(57)62-47-26-8-4-19-38(47)39-20-5-9-27-48(39)62/h1-36H/b44-42-,45-43-,58-57-,59-46+.
What are the key properties of 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene?
12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene has a molecular weight of 816.96 g/mol, XLogP of 15.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-di(carbazol-9-yl)-23-phenyl-30-oxa-3,23-diazaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2(7),3,5,8(13),9,11,14(19),15,17,20,22(31),24,26,28-pentadecaene is sourced from PubChem (CID 134428446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).